Interstitial Orbitals for Simple Metals: 2D Systems

Isabelle Baraille (1, 2) , Marie-Bernadette Lepetit

1 IPREM - Institut pluridisciplinaire de recherche sur l'environnement et les matériaux
2 IPREM - Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux

The relevance of the interstitial model for the metallic bond has been studied on 2D simple metal lattices: the lithium square lattice and the magnesium triangular one. As on 1D systems the valence electron density is essentially interstitial on both systems. However, the magnetic treatment of the inverse lattice problemsup to now always associated with the interstitial description of simple metalsswas proven false on the magnesium lattice which remains highly delocalized. The reasons of the different behavior of the Li and Mg systems have been investigated, as well as the conductivity problem associated with a magnetic description of the inverse lattice. A phase transition, semiconductor versus insulator, has been exhibited on the Mg lattice. The insulator phase (long distances) corresponding to an atom-centered solution, the semiconductor phase (short distances) corresponding to an interstitial solution.

Domaines: Chimie théorique et/ou physique; Matériaux; Chimie analytique

Isabelle Baraille, Marie-Bernadette Lepetit. Interstitial Orbitals for Simple Metals: 2D Systems. The Journal of physical chemistry, 1996, 100 (10), pp.4224-4228. ⟨10.1021/JP953119G⟩. ⟨hal-03225267⟩